Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C25H25Br2NO4 — CID 1621594

IUPACdiethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N(C(=C(C1C2=CC=C(C=C2)Br)C(=O)OCC)C)C3=CC=C(C=C3)Br)C
InChIInChI=1S/C25H25Br2NO4/c1-5-31-24(29)21-15(3)28(20-13-11-19(27)12-14-20)16(4)22(25(30)32-6-2)23(21)17-7-9-18(26)10-8-17/h7-14,23H,5-6H2,1-4H3
InChIKeyMKWWCQIXRNNCTF-UHFFFAOYSA-N
MW563.30 g/mol
LogP6.40
Rot. Bonds8

About Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1621594) has the molecular formula C25H25Br2NO4 and a molecular weight of 563.30 g/mol. Its IUPAC name is diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound NameDiethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1621594
Molecular FormulaC25H25Br2NO4
Molecular Weight563.30 g/mol
Exact Mass563.01
IUPAC Namediethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N(C(=C(C1C2=CC=C(C=C2)Br)C(=O)OCC)C)C3=CC=C(C=C3)Br)C
InChIInChI=1S/C25H25Br2NO4/c1-5-31-24(29)21-15(3)28(20-13-11-19(27)12-14-20)16(4)22(25(30)32-6-2)23(21)17-7-9-18(26)10-8-17/h7-14,23H,5-6H2,1-4H3
InChIKeyMKWWCQIXRNNCTF-UHFFFAOYSA-N
XLogP6.40
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity720

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.30
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1621594) is diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(N(C(=C(C1C2=CC=C(C=C2)Br)C(=O)OCC)C)C3=CC=C(C=C3)Br)C.
What is the InChIKey of Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MKWWCQIXRNNCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br2NO4/c1-5-31-24(29)21-15(3)28(20-13-11-19(27)12-14-20)16(4)22(25(30)32-6-2)23(21)17-7-9-18(26)10-8-17/h7-14,23H,5-6H2,1-4H3.
What are the key properties of Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 563.30 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 1,4-bis(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1621594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).